Hoodigogenin A

Details

• Internal ID: 4f1d58e9-a561-4249-90a2-fc167408db67
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)O)C)C4(C1(C(CC4)C(=O)C)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O
• InChI: InChI=1S/C26H38O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,18-22,28,30H,8-14H2,1-5H3/b15-6+/t18-,19+,20+,21-,22+,24-,25-,26-/m0/s1
• InChI Key: ATLKEQLPGRQWQA-SXXOWLQRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₅
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27192431 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.20

Synonyms

• 12-O-beta-tigloyl-3beta,1beta-dihydroxypregn-5-en-20-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.73%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.03%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.06%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.55%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.75%	95.93%
CHEMBL2581	P07339	Cathepsin D	81.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Hoodia gordonii
• Polyspora chrysandra

Cross-Links

• PubChem: 53359213
• LOTUS: LTS0146928
• wikiData: Q104918514